Jochen Hub wrote:
Hi,
with l-bfgs minimzation, grompp always reports
WARNING 1 [file em.mdp, line unknown]:
For efficient BFGS minimization, use switch/shift/pme instead of cut-off.
even if the mdp gives
; Method for doing electrostatics
coulombtype = PME
rcoulomb_switch = 0
rcoulomb = 1.
I could't find anything on that in the archive. Is that a known issue?
Maybe it's case-sensitive... try "pme"
Mark
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